
 BDBM50355384

380394  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50355384

>  <PubChem CID>
91930593

>  <Formula>
C139H172N48O21

>  <Molecular Weight>
2851.220000

>  <IUPAC Name>


>  <XlogP>
-2.4

>  <Hydrogen Bond Donors>
33

>  <Hydrogen Bond Acceptors>
33

>  <Canonical SMILES>
C#CCCC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC5=CN(N=N5)CCC(=O)NCCCC(CCCNC(=O)CCN6C=C(N=N6)NC(=O)C(CC7=CNC8=CC=CC=C87)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC9=CC=CC=C9)NC(=O)C(CC1=CN=CN1)NC(=O)CCC#C)(C(=O)NCCC(=O)N)NC(=O)CNC(=O)CCN1C=C(N=N1)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CN=CN1)NC(=O)CCC#C

>  <Isomeric SMILES>
C#CCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NC5=CN(N=N5)CCC(=O)NCCCC(CCCNC(=O)CCN6C=C(N=N6)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC9=CC=CC=C9)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CCC#C)(C(=O)NCCC(=O)N)NC(=O)CNC(=O)CCN1C=C(N=N1)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CCC#C

>  <InChI Std. ID>
InChI=1S/C139H172N48O21/c1-4-7-45-119(192)163-109(69-91-75-147-82-160-91)129(202)169-103(63-85-30-13-10-14-31-85)126(199)166-100(42-25-54-153-136(141)142)123(196)172-106(66-88-72-156-97-39-22-19-36-94(88)97)132(205)175-113-79-185(182-179-113)60-49-116(189)150-57-28-52-139(135(208)152-59-48-112(140)188,53-29-58-151-117(190)50-61-186-80-114(180-183-186)176-133(206)107(67-89-73-157-98-40-23-20-37-95(89)98)173-124(197)101(43-26-55-154-137(143)144)167-127(200)104(64-86-32-15-11-16-33-86)170-130(203)110(70-92-76-148-83-161-92)164-120(193)46-8-5-2)178-122(195)78-159-118(191)51-62-187-81-115(181-184-187)177-134(207)108(68-90-74-158-99-41-24-21-38-96(90)99)174-125(198)102(44-27-56-155-138(145)146)168-128(201)105(65-87-34-17-12-18-35-87)171-131(204)111(71-93-77-149-84-162-93)165-121(194)47-9-6-3/h1-3,10-24,30-41,72-77,79-84,100-111,156-158H,7-9,25-29,42-71,78H2,(H2,140,188)(H,147,160)(H,148,161)(H,149,162)(H,150,189)(H,151,190)(H,152,208)(H,159,191)(H,163,192)(H,164,193)(H,165,194)(H,166,199)(H,167,200)(H,168,201)(H,169,202)(H,170,203)(H,171,204)(H,172,196)(H,173,197)(H,174,198)(H,175,205)(H,176,206)(H,177,207)(H,178,195)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)/t100-,101-,102-,103+,104+,105+,106-,107-,108-,109-,110-,111-/m0/s1

>  <InChI Key>
AGOORMKEJIUXPA-VUQUCTEOSA-N

